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Scale formation causes major losses in oil wells, related to production and equipment damages. Thus, it is important to develop effective materials to prevent scale formation and inhibit any additional formation. One known environmentally friendly material with promising performance for scale inhibition is polyepoxysuccinic acid (PESA). However, the performance and further development of any scale treatment chemical is highly affected by its electronic structure and behavior. Thus, this paper aims to obtain insights into the kinetics and thermodynamics of the chemical reactions during scale inhibition by investigating the geometrical and electronic structure of PESA. Density Functional Theory (B3LYP/6–31 g (d)-lanl2dz) was used to study the structure of PESA, considering different forms of PESA and their corresponding binding affinities and chemical behaviors. The scale is represented as FeII ions, and PESA is modeled as (n = 1, and 2). Three conditions of PESA were considered: the standard form, the form with a modified electron donating group (R- = CH3-), and ammonium salt of PESA (M+ = NH4+). The results showed that PESA has a high binding affinity to FeII, comparable to known chelating agents, with the highest binding affinity for ammonium salt of PESA with the CH3- donating group (−1530 kJ/mol). The molecular orbitals (MO), electron affinity (EA), and charge analysis further explained the findings. The HOMO-LUMO gap and EA results revealed the high reactivity and thermodynamic stability of all forms of PESA. In addition, the ammonium salt form of PESA with the electron donating group performs better, as it has a greater overall negative charge in the compounds. Furthermore, the NH4+ cationic group tends to lower the value of the HOMO orbital, which increases the inhibition performance of PESA.

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